2-[2-(1H-imidazol-1-yl)ethyl]-1-[3-(3-methylphenyl)-1H-pyrazole-4-carbonyl]piperidine

• ChemBase编号: 676694
• 分子式: C21H25N5O
• 平均质量: 363.4561
• 单一同位素质量: 363.20591045
• SMILES: c1(C(=O)N2C(CCn3cncc3)CCCC2)c(n[nH]c1)c1cc(ccc1)C
• Canonical SMILES: Cc1cccc(c1)c1n[nH]cc1C(=O)N1CCCCC1CCn1cncc1
• InChI: InChI=1S/C21H25N5O/c1-16-5-4-6-17(13-16)20-19(14-23-24-20)21(27)26-10-3-2-7-18(26)8-11-25-12-9-22-15-25/h4-6,9,12-15,18H,2-3,7-8,10-11H2,1H3,(H,23,24)
• InChIKey: GJOVALMNQFVPLJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(1H-imidazol-1-yl)ethyl]-1-[3-(3-methylphenyl)-1H-pyrazole-4-carbonyl]piperidine
• IUPAC传统名: 2-[2-(imidazol-1-yl)ethyl]-1-[3-(3-methylphenyl)-1H-pyrazole-4-carbonyl]piperidine
• 别名: 2-[2-(1H-imidazol-1-yl)ethyl]-1-{[3-(3-methylphenyl)-1H-pyrazol-4-yl]carbonyl}piperidine

理论计算性质

JChem

• Acid pKa: 10.792103
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.466083
• LogD (pH = 7.4): 2.9301093
• Log P: 2.9989393
• 摩尔折射率: 107.0407 cm^3
• 极化性: 41.264946 Å^3
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.85
• LOG S: -3.43
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 5